Premium
Molecular Dynamics Simulations of Calcium Aluminosilicate Intergranular Films on (0001) Al 2 O 3 Facets
Author(s) -
Litton David A.,
Garofalini Stephen H.
Publication year - 2000
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2000.tb01547.x
Subject(s) - aluminium , intergranular corrosion , materials science , crystallography , aluminosilicate , epitaxy , silicon , molecular dynamics , layer (electronics) , grain boundary , mineralogy , chemical physics , metallurgy , chemistry , nanotechnology , microstructure , computational chemistry , biochemistry , catalysis
Molecular dynamics simulations of intergranular films (IGF) containing SiO 2 , Al 2 O 3 , and CaO in contact with two surface terminations of the basal plane of Al 2 O 3 were performed to model faceted grain boundaries in sintered Al 2 O 3 . In both the aluminum‐terminated and the oxygen‐terminated crystal surfaces, cage structures were observed in the intergranular film at the interface. Complete epitaxy of aluminum and silicon cations from the IGF was observed on the oxygen termination of the crystal surface. Calcium segregated to specific sites at the interface in all systems studied. Segregation of aluminum ions to the interface was observed from IGFs with high Al 2 O 3 content. High‐SiO 2 IGFs impeded the growth of the first of the two aluminum layers parallel to the basal plane, whereas CaO promoted the growth of this layer. However, CaO impeded the growth of the second aluminum layer parallel to the basal plane.